NI6
Summary
Name: | tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
Formula: | C31 H39 N3 O3 S |
Formal charge: | 0 |
Formula weight: | 533.725 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
OpenEye OEToolkits | 2.0.7 | ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-4-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1ccncc1 |
InChI | InChI | 1.03 | InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(21-25-11-6-4-7-12-25)23-38-28(22-26-13-8-5-9-14-26)29(35)33-18-10-15-24-16-19-32-20-17-24/h4-9,11-14,16-17,19-20,27-28H,10,15,18,21-23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m0/s1 |
InChIKey | InChI | 1.03 | HIUHMRVLQNHDQV-WUFINQPMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3 |
SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2ccncc2)Cc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3ccncc3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3ccncc3 |